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ChemSpider 2D Image | 3-Chlorobenzyl 9-oxo-9H-fluorene-3-carboxylate | C21H13ClO3

3-Chlorobenzyl 9-oxo-9H-fluorene-3-carboxylate

  • Molecular FormulaC21H13ClO3
  • Average mass348.779 Da
  • Monoisotopic mass348.055328 Da
  • ChemSpider ID1646479

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Chlorbenzyl-9-oxo-9H-fluoren-3-carboxylat [German] [ACD/IUPAC Name]
3-Chlorobenzyl 9-oxo-9H-fluorene-3-carboxylate [ACD/IUPAC Name]
9H-Fluorene-3-carboxylic acid, 9-oxo-, (3-chlorophenyl)methyl ester [ACD/Index Name]
9-Oxo-9H-fluorène-3-carboxylate de 3-chlorobenzyle [French] [ACD/IUPAC Name]
(3-CHLOROPHENYL)METHYL 9-OXO-9H-FLUORENE-3-CARBOXYLATE
(3-CHLOROPHENYL)METHYL 9-OXOFLUORENE-3-CARBOXYLATE

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02850679 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 540.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.8±3.0 kJ/mol
Flash Point: 211.1±25.8 °C
Index of Refraction: 1.667
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6314.01
ACD/KOC (pH 5.5): 18274.71
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6314.01
ACD/KOC (pH 7.4): 18274.71
Polar Surface Area: 43 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 255.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1694
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025394 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.290E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -8.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5801
   Biowin2 (Non-Linear Model)     :   0.4175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1708
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7776
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 13.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  17.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.4363 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.910000 E-17 cm3/molecule-sec
      Half-Life =     0.394 Days (at 7E11 mol/cm3)
      Half-Life =      9.452 Hrs
   Fraction sorbed to airborne particulates (phi): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+004
      Log Koc:  4.300 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.581 (BCF = 381)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.454E+007  hours   (6.059E+005 days)
    Half-Life from Model Lake : 1.586E+008  hours   (6.609E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00262         2.34         1000       
   Water     6.37            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  30.3            8.1e+003     0          
     Persistence Time: 2.52e+003 hr

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